#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/88/2238816.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2238816
loop_
_publ_author_name
'Ould Saleck, Ahmed'
'Assani, Abderrazzak'
'Saadi, Mohamed'
'El Ammari, Lahcen'
_publ_section_title
;
 A triclinic polymorph of dicadmium divanadate(V)
;
_journal_coeditor_code           WM2776
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i79
_journal_paper_doi               10.1107/S1600536813028869
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Cd2 V2 O7'
_chemical_formula_moiety         'Cd2 O7 V2'
_chemical_formula_structural     'Cd2 V2 O7'
_chemical_formula_sum            'Cd2 O7 V2'
_chemical_formula_weight         438.68
_chemical_name_systematic
;
Dicadmium divanadate(V)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.3250(10)
_cell_angle_beta                 63.8980(10)
_cell_angle_gamma                80.1450(10)
_cell_formula_units_Z            2
_cell_length_a                   6.5974(2)
_cell_length_b                   6.8994(2)
_cell_length_c                   6.9961(2)
_cell_measurement_reflns_used    2717
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      3.00
_cell_volume                     281.450(15)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10113
_diffrn_reflns_theta_full        33.13
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    10.650
_exptl_absorpt_correction_T_max  0.3759
_exptl_absorpt_correction_T_min  0.1636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.696
_refine_diff_density_min         -1.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0155
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0148P)²+0.2572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0374
_reflns_number_gt                2077
_reflns_number_total             2134
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2776.cif
_cod_data_source_block           I
_cod_original_cell_volume        281.450(14)
_cod_database_code               2238816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cd Cd1 0.24214(2) 0.336697(18) 0.83258(2) 0.00767(4) Uani d 1 1
Cd Cd2 0.74980(2) 0.034380(18) 0.75748(2) 0.00845(4) Uani d 1 1
V V1 0.71038(5) 0.16450(4) 0.25864(4) 0.00469(5) Uani d 1 1
V V2 0.22836(5) 0.45517(4) 0.34409(5) 0.00542(5) Uani d 1 1
O O1 0.8612(2) 0.3328(2) 0.0816(2) 0.0100(2) Uani d 1 1
O O2 0.8622(2) 0.0439(2) 0.3907(2) 0.0099(2) Uani d 1 1
O O3 0.4592(2) 0.2893(2) 0.4363(2) 0.0092(2) Uani d 1 1
O O4 0.6546(2) -0.00638(19) 0.1233(2) 0.0086(2) Uani d 1 1
O O5 0.2714(2) 0.29481(19) 0.1660(2) 0.0093(2) Uani d 1 1
O O6 0.3839(2) 0.6438(2) 0.2436(2) 0.0104(2) Uani d 1 1
O O7 -0.0496(2) 0.5892(2) 0.3678(2) 0.0100(2) Uani d 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O7 Cd1 O4 2_566 2_656 114.29(5)
O7 Cd1 O6 2_566 2_666 131.24(5)
O4 Cd1 O6 2_656 2_666 83.66(5)
O7 Cd1 O1 2_566 2_666 85.81(5)
O4 Cd1 O1 2_656 2_666 157.35(5)
O6 Cd1 O1 2_666 2_666 90.73(5)
O7 Cd1 O1 2_566 1_456 76.73(5)
O4 Cd1 O1 2_656 1_456 94.46(5)
O6 Cd1 O1 2_666 1_456 149.98(5)
O1 Cd1 O1 2_666 1_456 79.55(5)
O7 Cd1 O5 2_566 1_556 153.49(5)
O4 Cd1 O5 2_656 1_556 74.22(5)
O6 Cd1 O5 2_666 1_556 73.06(5)
O1 Cd1 O5 2_666 1_556 83.15(5)
O1 Cd1 O5 1_456 1_556 77.60(5)
O7 Cd1 O3 2_566 . 62.10(5)
O4 Cd1 O3 2_656 . 86.49(5)
O6 Cd1 O3 2_666 . 75.19(5)
O1 Cd1 O3 2_666 . 113.31(5)
O1 Cd1 O3 1_456 . 134.73(5)
O5 Cd1 O3 1_556 . 144.28(4)
O6 Cd2 O5 2_666 2_656 156.37(5)
O6 Cd2 O2 2_666 2_756 116.20(5)
O5 Cd2 O2 2_656 2_756 87.38(5)
O6 Cd2 O2 2_666 . 88.75(5)
O5 Cd2 O2 2_656 . 99.75(5)
O2 Cd2 O2 2_756 . 74.71(5)
O6 Cd2 O4 2_666 1_556 96.72(5)
O5 Cd2 O4 2_656 1_556 75.42(5)
O2 Cd2 O4 2_756 1_556 102.17(5)
O2 Cd2 O4 . 1_556 174.49(5)
O6 Cd2 O4 2_666 2_656 81.30(5)
O5 Cd2 O4 2_656 2_656 75.69(5)
O2 Cd2 O4 2_756 2_656 160.52(5)
O2 Cd2 O4 . 2_656 98.40(5)
O4 Cd2 O4 1_556 2_656 83.09(5)
O1 V1 O2 . . 109.38(7)
O1 V1 O3 . . 107.57(7)
O2 V1 O3 . . 109.85(7)
O1 V1 O4 . . 109.71(7)
O2 V1 O4 . . 109.65(7)
O3 V1 O4 . . 110.65(6)
O5 V2 O6 . . 114.25(7)
O5 V2 O7 . . 99.11(7)
O6 V2 O7 . . 98.25(7)
O5 V2 O7 . 2_566 121.64(7)
O6 V2 O7 . 2_566 123.74(7)
O7 V2 O7 . 2_566 79.57(6)
O5 V2 O3 . . 92.06(6)
O6 V2 O3 . . 93.85(6)
O7 V2 O3 . . 158.40(6)
O7 V2 O3 2_566 . 78.83(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O7 2_566 2.2401(13)
Cd1 O4 2_656 2.2898(13)
Cd1 O6 2_666 2.3083(14)
Cd1 O1 2_666 2.3345(14)
Cd1 O1 1_456 2.3476(13)
Cd1 O5 1_556 2.4043(13)
Cd1 O3 . 2.5300(13)
Cd2 O6 2_666 2.2449(14)
Cd2 O5 2_656 2.2858(13)
Cd2 O2 2_756 2.2894(14)
Cd2 O2 . 2.3327(14)
Cd2 O4 1_556 2.3459(13)
Cd2 O4 2_656 2.4562(14)
V1 O1 . 1.6882(13)
V1 O2 . 1.7028(14)
V1 O3 . 1.7265(13)
V1 O4 . 1.7708(13)
V2 O5 . 1.6612(14)
V2 O6 . 1.6885(14)
V2 O7 . 1.8530(13)
V2 O7 2_566 1.8535(13)
V2 O3 . 2.0348(13)
V2 V2 2_566 2.8482(6)
